Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 19:27:43 UTC |
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Updated at | 2022-09-06 19:27:44 UTC |
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NP-MRD ID | NP0236538 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,3r,5s,6ar,7s,8s,10r,10ar)-1-(acetyloxy)-10-hydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 2-methylbutanoate |
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Description | CASEAMEMBRIN B belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. (1r,3r,5s,6ar,7s,8s,10r,10ar)-1-(acetyloxy)-10-hydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl 2-methylbutanoate is found in Casearia membranacea. Based on a literature review very few articles have been published on CASEAMEMBRIN B. |
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Structure | CCC(C)C(=O)O[C@H]1C[C@H]2[C@]3([C@@H](OC(C)=O)O[C@@H](OC)C3=C1)[C@H](O)C[C@H](C)[C@]2(C)CCC(=C)C=C InChI=1S/C28H42O7/c1-9-16(3)11-12-27(7)18(5)13-23(30)28-21(25(32-8)35-26(28)33-19(6)29)14-20(15-22(27)28)34-24(31)17(4)10-2/h9,14,17-18,20,22-23,25-26,30H,1,3,10-13,15H2,2,4-8H3/t17?,18-,20+,22+,23+,25+,26-,27-,28-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H42O7 |
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Average Mass | 490.6370 Da |
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Monoisotopic Mass | 490.29305 Da |
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IUPAC Name | (1R,3R,5S,6aR,7S,8S,10R,10aR)-1-(acetyloxy)-10-hydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-5-yl 2-methylbutanoate |
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Traditional Name | (1R,3R,5S,6aR,7S,8S,10R,10aR)-1-(acetyloxy)-10-hydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[1,8a-c]furan-5-yl 2-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C(=O)O[C@H]1C[C@H]2[C@]3([C@@H](OC(C)=O)O[C@@H](OC)C3=C1)[C@H](O)C[C@H](C)[C@]2(C)CCC(=C)C=C |
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InChI Identifier | InChI=1S/C28H42O7/c1-9-16(3)11-12-27(7)18(5)13-23(30)28-21(25(32-8)35-26(28)33-19(6)29)14-20(15-22(27)28)34-24(31)17(4)10-2/h9,14,17-18,20,22-23,25-26,30H,1,3,10-13,15H2,2,4-8H3/t17?,18-,20+,22+,23+,25+,26-,27-,28-/m0/s1 |
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InChI Key | RGZKHYXCYJSLDP-YSUIGKFQSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Diterpenoids |
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Direct Parent | Colensane and clerodane diterpenoids |
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Alternative Parents | |
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Substituents | - Clerodane diterpenoid
- Naphthofuran
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Fatty acyl
- Cyclic alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Secondary alcohol
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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